Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Types for all ALMO-based methods
10 : !> \par History
11 : !> 2011.05 created [Rustam Z Khaliullin]
12 : !> 2018.09 smearing support [Ruben Staub]
13 : !> \author Rustam Z Khaliullin
14 : ! **************************************************************************************************
15 : MODULE almo_scf_types
16 : USE cp_blacs_env, ONLY: cp_blacs_env_type
17 : USE cp_dbcsr_api, ONLY: dbcsr_release,&
18 : dbcsr_type
19 : USE domain_submatrix_types, ONLY: domain_map_type,&
20 : domain_submatrix_type
21 : USE input_constants, ONLY: &
22 : cg_dai_yuan, cg_fletcher, cg_fletcher_reeves, cg_hager_zhang, cg_hestenes_stiefel, &
23 : cg_liu_storey, cg_polak_ribiere, cg_zero, optimizer_diis, optimizer_pcg, optimizer_trustr, &
24 : trustr_cauchy, trustr_dogleg, trustr_steihaug, xalmo_prec_domain, xalmo_prec_full, &
25 : xalmo_prec_zero
26 : USE kinds, ONLY: dp
27 : USE message_passing, ONLY: mp_para_env_type
28 : #include "./base/base_uses.f90"
29 :
30 : IMPLICIT NONE
31 :
32 : PRIVATE
33 :
34 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'almo_scf_types'
35 :
36 : INTEGER, PARAMETER, PUBLIC :: almo_mat_dim_aobasis = 1, &
37 : almo_mat_dim_occ = 2, &
38 : almo_mat_dim_virt = 3, &
39 : almo_mat_dim_virt_full = 4, &
40 : almo_mat_dim_domains = 5, &
41 : almo_mat_dim_virt_disc = 6
42 : REAL(KIND=dp), PARAMETER, PUBLIC :: almo_max_cutoff_multiplier = 2.2_dp
43 :
44 : PUBLIC :: almo_scf_env_type, optimizer_options_type, &
45 : print_optimizer_options, almo_scf_env_release, &
46 : almo_scf_history_type
47 :
48 : ! methods that add penalty terms to the energy functional
49 : TYPE penalty_type
50 :
51 : REAL(KIND=dp) :: final_determinant = 0.0_dp, penalty_strength = 0.0_dp, &
52 : determinant_tolerance = 0.0_dp, penalty_strength_dec_factor = 0.0_dp, &
53 : compactification_filter_start = 0.0_dp
54 : INTEGER :: operator_type = 0
55 : LOGICAL :: virtual_nlmos = .FALSE.
56 :
57 : END TYPE penalty_type
58 :
59 : ! almo-based electronic structure analysis
60 : TYPE almo_analysis_type
61 :
62 : ! switch analysis on/off
63 : LOGICAL :: do_analysis = .FALSE.
64 :
65 : INTEGER :: frozen_mo_energy_term = 0
66 :
67 : END TYPE almo_analysis_type
68 :
69 : TYPE optimizer_options_type
70 :
71 : REAL(KIND=dp) :: eps_error = 0.0_dp, &
72 : eps_error_early = 0.0_dp, &
73 : lin_search_eps_error = 0.0_dp, &
74 : lin_search_step_size_guess = 0.0_dp, &
75 : rho_do_not_update = 0.0_dp, &
76 : model_grad_norm_ratio = 0.0_dp, &
77 : initial_trust_radius = 0.0_dp, &
78 : max_trust_radius = 0.0_dp, &
79 : neglect_threshold = 0.0_dp
80 :
81 : INTEGER :: optimizer_type = 0 ! diis, pcg, etc.
82 : TYPE(penalty_type) :: opt_penalty = penalty_type()
83 :
84 : INTEGER :: preconditioner = 0, & ! preconditioner type
85 : conjugator = 0, & ! conjugator type
86 : max_iter = 0, &
87 : max_iter_early = 0, &
88 : max_iter_outer_loop = 0, &
89 : trustr_algorithm = 0, &
90 : ndiis = 0 ! diis history length
91 :
92 : LOGICAL :: early_stopping_on = .FALSE.
93 :
94 : END TYPE optimizer_options_type
95 :
96 : TYPE almo_scf_history_type
97 : INTEGER :: istore = 0, nstore = 0
98 : TYPE(dbcsr_type), DIMENSION(:, :), ALLOCATABLE :: matrix_p_up_down
99 : !TYPE(dbcsr_type), DIMENSION(:, :), ALLOCATABLE :: matrix_x
100 : TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_t
101 : END TYPE
102 :
103 : ! the structure contains general info about the system
104 : TYPE almo_scf_env_type
105 :
106 : TYPE(mp_para_env_type), POINTER :: para_env => NULL()
107 : TYPE(cp_blacs_env_type), POINTER :: blacs_env => NULL()
108 :
109 : INTEGER :: nspins = 0, nelectrons_total = 0, naos = 0
110 : INTEGER :: natoms = 0, nmolecules = 0
111 : INTEGER, DIMENSION(2) :: nelectrons_spin = 0
112 :
113 : ! Definitions:
114 : ! I. Domain - a subset of basis functions (e.g. AOs),
115 : ! II. Group - a subset of electrons delocalized within a domain.
116 : !
117 : ! The following variables specify the group-domain structure
118 : ! of the system. Several rules must be obeyed:
119 : ! 1. There should be no zero domains (i.e. domain contains at least one AO).
120 : ! 2. There should be no empty domains (i.e. all domains must be populated
121 : ! by at least one electron).
122 : ! 3. If two groups are localized within the same domain they are combined
123 : ! It follows that the number of domains is equal to the number of groups
124 : !
125 : ! Number of domains
126 : INTEGER :: ndomains = 0
127 :
128 : ! List of atoms, whose basis functions are included into the domain.
129 : ! It is assumed that:
130 : ! (a) basis functions are localized and atom-labeled,
131 : ! (b) basis functions are grouped into atomic sets (i.e. if a basis
132 : ! function on an atom is in domain A then all basis functions on
133 : ! this atom are in domain A)
134 : !TYPE(domain_list_type), DIMENSION(:), ALLOCATABLE :: atom_list_of_domain
135 : ! List of basis functions included into the domain
136 : !TYPE(domain_list_type), DIMENSION(:), ALLOCATABLE :: basis_list_of_domain
137 :
138 : ! Number of electrons of each spin for a given domain (second dim is spin).
139 : ! Note that some domains can be populated only with alpha or beta electrons.
140 : INTEGER, DIMENSION(:, :), ALLOCATABLE :: nocc_of_domain
141 : ! Number of basis functions for a given domain
142 : INTEGER, DIMENSION(:), ALLOCATABLE :: nbasis_of_domain
143 : ! Define number of virtuals for a given domain: nvirt = nbasis - nocc
144 : INTEGER, DIMENSION(:, :), ALLOCATABLE :: nvirt_full_of_domain
145 : ! Define the dimension of truncated virtual subspace for a given domain:
146 : INTEGER, DIMENSION(:, :), ALLOCATABLE :: nvirt_of_domain
147 : ! Define the dimension of discarded virtual subspace for a given domain:
148 : INTEGER, DIMENSION(:, :), ALLOCATABLE :: nvirt_disc_of_domain
149 : ! Each domain has its own mu - "fermi" level
150 : REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: mu_of_domain
151 : INTEGER, DIMENSION(:), ALLOCATABLE :: first_atom_of_domain
152 : INTEGER, DIMENSION(:), ALLOCATABLE :: last_atom_of_domain
153 : ! The following arrays are useful only with non-overlapping domains
154 : ! RZK-warning generalization is required
155 : INTEGER, DIMENSION(:), ALLOCATABLE :: domain_index_of_ao
156 : INTEGER, DIMENSION(:), ALLOCATABLE :: domain_index_of_atom
157 :
158 : ! Charge of domains
159 : INTEGER, DIMENSION(:), ALLOCATABLE :: charge_of_domain
160 : ! Charge of domains
161 : INTEGER, DIMENSION(:), ALLOCATABLE :: multiplicity_of_domain
162 :
163 : ! The matrix contains information about the delocalization of
164 : ! alpha and beta electrons.
165 : ! Rows denote basis function, columns denote electrons.
166 : ! Non-zero (j,i) entry means that electron j can delocalize over
167 : ! basis function i. 0.0 means no delocalization
168 : TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: quench_t
169 : TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: quench_t_blk
170 : ! Local array for a compact description of quench_t
171 : TYPE(domain_map_type), DIMENSION(:), ALLOCATABLE :: domain_map
172 :
173 : ! Several special cases for the structure of the group-domain matrix:
174 : ! 1. The basis functions can be grouped into:
175 : ! a. molecular sets
176 : ! b. atomic sets
177 : ! 2. Electrons can be grouped into:
178 : ! a. molecular sets
179 : ! b. atomic sets
180 : INTEGER :: domain_layout_mos = 0, domain_layout_aos = 0
181 : ! ALMO constraint type.
182 : INTEGER :: constraint_type = 0
183 :
184 : ! Desciptors of molecules
185 : !INTEGER, DIMENSION(:), ALLOCATABLE :: molecule_index_of_atom
186 : !INTEGER, DIMENSION(:), ALLOCATABLE :: first_atom_of_molecule
187 : !INTEGER, DIMENSION(:), ALLOCATABLE :: nbasis_of_molecule
188 : !INTEGER, DIMENSION(:,:), ALLOCATABLE :: nocc_of_molecule
189 : !INTEGER, DIMENSION(:,:), ALLOCATABLE :: nvirt_of_molecule
190 : !REAL(KIND=dp),DIMENSION(:,:), ALLOCATABLE :: mu_of_molecule
191 :
192 : ! Descriptors of atoms
193 : !INTEGER, DIMENSION(:), ALLOCATABLE :: nbasis_of_atom
194 : !INTEGER, DIMENSION(:,:), ALLOCATABLE :: nocc_of_atom
195 : !INTEGER, DIMENSION(:,:), ALLOCATABLE :: nvirt_of_atom
196 : !REAL(KIND=dp),DIMENSION(:,:), ALLOCATABLE :: mu_of_atom
197 :
198 : ! All AO and MO matrices are distributed for parallel computations.
199 : ! The following flags specify what constitues a block for a parallel
200 : ! distribution. Both AOs and MOs can be divided into atomic or
201 : ! molecular blocks. Domain blocks should be equal or larger than
202 : ! the distribution blocks (otherwise retain_sparsity does not work).
203 : ! Possible values: almo_mat_distr_atomic, almo_mat_distr_molecular
204 : INTEGER :: mat_distr_aos = 0, mat_distr_mos = 0
205 : ! Define mappping from a distribution block to a domain
206 : INTEGER, DIMENSION(:), ALLOCATABLE :: domain_index_of_ao_block
207 : INTEGER, DIMENSION(:), ALLOCATABLE :: domain_index_of_mo_block
208 :
209 : LOGICAL :: need_previous_ks = .FALSE.
210 : LOGICAL :: need_virtuals = .FALSE.
211 : LOGICAL :: need_orbital_energies = .FALSE.
212 : LOGICAL :: s_inv_done = .FALSE.
213 : LOGICAL :: s_sqrt_done = .FALSE.
214 : REAL(KIND=dp) :: almo_scf_energy = 0.0_dp
215 : LOGICAL :: orthogonal_basis = .FALSE., fixed_mu = .FALSE.
216 : LOGICAL :: return_orthogonalized_mos = .FALSE., construct_nlmos = .FALSE.
217 :
218 : !! Smearing control
219 : !! smear flag allow to retrieve eigenvalues in almo_scf with diag algorithm and create occupation-scaled ALMO orbitals
220 : LOGICAL :: smear = .FALSE.
221 : !! store relevant smearing parameters
222 : REAL(KIND=dp) :: smear_e_temp = 0.0_dp !! electronic temperature, required for Fermi-Dirac
223 : REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: kTS !! electronic entropy contribution of each spin system
224 : !! mo_energies(imo, ispin) stores the eigenvalue corresponding to the orbital imo with spin ispin
225 : REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: mo_energies
226 : !! since S-ALMO creates partially occupied orbitals, there is a need to store the real number of electron-pairs
227 : !! of each spin and for each fragment
228 : REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: real_ne_of_domain
229 :
230 : ! Controls for the SCF procedure
231 : REAL(KIND=dp) :: eps_filter = 0.0_dp
232 : INTEGER :: xalmo_trial_wf = 0
233 : INTEGER :: almo_scf_guess = 0
234 : REAL(KIND=dp) :: eps_prev_guess = 0.0_dp
235 : INTEGER :: order_lanczos = 0
236 : REAL(KIND=dp) :: matrix_iter_eps_error_factor = 0.0_dp
237 : REAL(KIND=dp) :: eps_lanczos = 0.0_dp
238 : INTEGER :: max_iter_lanczos = 0
239 : REAL(KIND=dp) :: mixing_fraction = 0.0_dp
240 : REAL(KIND=dp) :: mu = 0.0_dp
241 : ! SCF procedure for the block-diagonal ALMOs
242 : INTEGER :: almo_update_algorithm = 0
243 : ! SCF procedure for the quenched ALMOs (xALMOs)
244 : INTEGER :: xalmo_update_algorithm = 0
245 : ! mo overlap inversion algorithm
246 : INTEGER :: sigma_inv_algorithm = 0
247 :
248 : ! Determinant of the ALMO overlap matrix
249 : REAL(KIND=dp) :: overlap_determinant = 0.0_dp
250 :
251 : ! ALMO SCF delocalization control
252 : LOGICAL :: perturbative_delocalization = .FALSE.
253 : INTEGER :: quencher_radius_type = 0
254 : REAL(KIND=dp) :: quencher_r0_factor = 0.0_dp, &
255 : quencher_r1_factor = 0.0_dp, &
256 : !quencher_r0_shift,&
257 : !quencher_r1_shift,&
258 : quencher_s0 = 0.0_dp, &
259 : quencher_s1 = 0.0_dp, &
260 : envelope_amplitude = 0.0_dp
261 :
262 : ! guess options
263 : ! This prevents a bug in GCC 8/9
264 : TYPE(almo_scf_history_type) :: almo_history = almo_scf_history_type(matrix_p_up_down=null(), matrix_t=null())
265 : TYPE(almo_scf_history_type) :: xalmo_history = almo_scf_history_type(matrix_p_up_down=null(), matrix_t=null())
266 : INTEGER :: almo_extrapolation_order = 0
267 : INTEGER :: xalmo_extrapolation_order = 0
268 :
269 : ! forces
270 : LOGICAL :: calc_forces = .FALSE.
271 :
272 : !!!!!!!!!!!!!!!!!!!!!!!
273 : !!!!!! MATRICES !!!!!!!
274 : !!!!!!!!!!!!!!!!!!!!!!!
275 :
276 : ! AO overlap NxN
277 : TYPE(dbcsr_type), DIMENSION(1) :: matrix_s
278 : TYPE(dbcsr_type), DIMENSION(1) :: matrix_s_inv
279 : TYPE(dbcsr_type), DIMENSION(1) :: matrix_s_sqrt
280 : TYPE(dbcsr_type), DIMENSION(1) :: matrix_s_sqrt_inv
281 : ! block-diagonal AO overlap NxN
282 : TYPE(dbcsr_type), DIMENSION(1) :: matrix_s_blk
283 : TYPE(dbcsr_type), DIMENSION(1) :: matrix_s_blk_inv
284 : TYPE(dbcsr_type), DIMENSION(1) :: matrix_s_blk_sqrt
285 : TYPE(dbcsr_type), DIMENSION(1) :: matrix_s_blk_sqrt_inv
286 :
287 : ! occupied ALMO coeff NxOCC (alpha,beta - if necessary)
288 : TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_t_blk
289 : ! occupied MO coeff NxOCC (alpha,beta - if necessary)
290 : TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_t
291 : TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_t_tr
292 : ! MO overlap OCCxOCC and its inverse (alpha, beta - if necessary)
293 : TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_sigma, &
294 : matrix_sigma_inv, &
295 : matrix_sigma_sqrt, &
296 : matrix_sigma_sqrt_inv, &
297 : matrix_sigma_blk, &
298 : matrix_sigma_inv_0deloc
299 :
300 : ! error vector (alpha,beta - if necessary)
301 : TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_err_blk
302 : TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_err_xx
303 :
304 : ! MO overlap VIRTxVIRT and its derivatives
305 : TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_sigma_vv, &
306 : matrix_sigma_vv_blk, &
307 : matrix_sigma_vv_sqrt, &
308 : matrix_sigma_vv_sqrt_inv
309 :
310 : ! template of various VIRT x VIR matrices
311 : TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_vv_full_blk, &
312 : matrix_vv_disc_blk, &
313 : matrix_vv_disc
314 :
315 : ! VIRT-OCC MO overlap
316 : TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_vo, matrix_ov
317 : TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_ov_full, &
318 : matrix_ov_disc
319 : TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_x
320 :
321 : ! VIRT_DISC x VIRT_RETAINED
322 : TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_k_blk
323 : TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_k_tr
324 : ! matrix_k_blk_ones is blocked with all elements equal to 1.0
325 : TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_k_blk_ones
326 :
327 : ! virtual ALMO coeff NxV
328 : TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_v_blk, &
329 : matrix_v, &
330 : matrix_v_full_blk, &
331 : matrix_v_disc, &
332 : matrix_v_disc_blk
333 :
334 : ! kohn-sham matrix (alpha,beta - if necessary)
335 : TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_ks
336 : ! the diff between ks_blk and ks_0deloc is that blk is a blocked matrix
337 : ! 0deloc stores the matrix that correponds to zero-delocalization state
338 : TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_ks_blk
339 : TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_ks_0deloc
340 : ! density NxN (alpha,beta - if necessary)
341 : TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_p
342 : TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_p_blk
343 :
344 : TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_eoo
345 : TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_evv_full
346 :
347 : ! preconditioner for k-optimization
348 : ! RZK-warning: do they have to be stored?
349 : TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: opt_k_t_rr, &
350 : opt_k_t_dd, &
351 : opt_k_denom
352 :
353 : ! second dimension is spin
354 : TYPE(domain_submatrix_type), DIMENSION(:, :), ALLOCATABLE :: domain_preconditioner
355 : TYPE(domain_submatrix_type), DIMENSION(:, :), ALLOCATABLE :: domain_s_inv
356 : TYPE(domain_submatrix_type), DIMENSION(:, :), ALLOCATABLE :: domain_s_sqrt
357 : TYPE(domain_submatrix_type), DIMENSION(:, :), ALLOCATABLE :: domain_s_sqrt_inv
358 : TYPE(domain_submatrix_type), DIMENSION(:, :), ALLOCATABLE :: domain_ks_xx
359 : TYPE(domain_submatrix_type), DIMENSION(:, :), ALLOCATABLE :: domain_t
360 : TYPE(domain_submatrix_type), DIMENSION(:, :), ALLOCATABLE :: domain_err
361 : TYPE(domain_submatrix_type), DIMENSION(:, :), ALLOCATABLE :: domain_r_down_up
362 :
363 : INTEGER, DIMENSION(:), ALLOCATABLE :: cpu_of_domain
364 :
365 : ! Options for various subsection options collected neatly
366 : TYPE(almo_analysis_type) :: almo_analysis = almo_analysis_type()
367 :
368 : ! Options for various optimizers collected neatly
369 : TYPE(optimizer_options_type) :: opt_block_diag_diis = optimizer_options_type()
370 : TYPE(optimizer_options_type) :: opt_block_diag_pcg = optimizer_options_type()
371 : TYPE(optimizer_options_type) :: opt_xalmo_diis = optimizer_options_type()
372 : TYPE(optimizer_options_type) :: opt_xalmo_pcg = optimizer_options_type()
373 : TYPE(optimizer_options_type) :: opt_xalmo_trustr = optimizer_options_type()
374 : TYPE(optimizer_options_type) :: opt_nlmo_pcg = optimizer_options_type()
375 : TYPE(optimizer_options_type) :: opt_block_diag_trustr = optimizer_options_type()
376 : TYPE(optimizer_options_type) :: opt_xalmo_newton_pcg_solver = optimizer_options_type()
377 : TYPE(optimizer_options_type) :: opt_k_pcg = optimizer_options_type()
378 :
379 : ! keywords that control electron delocalization treatment
380 : ! RZK-warning: many of these varibles should be collected
381 : ! into an optimizer_options_type variable
382 : INTEGER :: deloc_method = 0
383 : LOGICAL :: deloc_use_occ_orbs = .FALSE.
384 : LOGICAL :: deloc_cayley_use_virt_orbs = .FALSE.
385 : INTEGER :: deloc_cayley_tensor_type = 0
386 : LOGICAL :: deloc_cayley_linear = .FALSE.
387 : INTEGER :: deloc_cayley_conjugator = 0
388 : REAL(KIND=dp) :: deloc_cayley_eps_convergence = 0.0_dp
389 : INTEGER :: deloc_cayley_max_iter = 0
390 : INTEGER :: deloc_truncate_virt = 0
391 : INTEGER :: deloc_virt_per_domain = 0
392 : LOGICAL :: deloc_cayley_occ_precond = .FALSE.
393 : LOGICAL :: deloc_cayley_vir_precond = .FALSE.
394 :
395 : !! keywords that control optimization of retained orbitals
396 : INTEGER :: opt_k_conjugator = 0 !-> conjugartor
397 : REAL(KIND=dp) :: opt_k_eps_convergence = 0.0_dp !-> eps_error
398 : REAL(KIND=dp) :: opt_k_trial_step_size = 0.0_dp !-> lin_search_step_size_guess
399 : INTEGER :: opt_k_max_iter = 0 !-> max_iter
400 : INTEGER :: opt_k_outer_max_iter = 0 !-> max_iter for a separate 'outer' optimizer
401 : REAL(KIND=dp) :: opt_k_trial_step_size_multiplier = 0.0_dp !-> ?
402 : INTEGER :: opt_k_conj_iter_start = 0 !-> ?
403 : INTEGER :: opt_k_prec_iter_start = 0 !-> ?
404 : INTEGER :: opt_k_conj_iter_freq = 0 !-> ?
405 : INTEGER :: opt_k_prec_iter_freq = 0 !-> ?
406 :
407 : ! development keywords
408 : INTEGER :: integer01 = 0
409 : INTEGER :: integer02 = 0
410 : INTEGER :: integer03 = 0
411 : INTEGER :: integer04 = 0
412 : INTEGER :: integer05 = 0
413 : REAL(KIND=dp) :: real01 = 0.0_dp
414 : REAL(KIND=dp) :: real02 = 0.0_dp
415 : REAL(KIND=dp) :: real03 = 0.0_dp
416 : REAL(KIND=dp) :: real04 = 0.0_dp
417 : REAL(KIND=dp) :: real05 = 0.0_dp
418 : LOGICAL :: logical01 = .FALSE.
419 : LOGICAL :: logical02 = .FALSE.
420 : LOGICAL :: logical03 = .FALSE.
421 : LOGICAL :: logical04 = .FALSE.
422 : LOGICAL :: logical05 = .FALSE.
423 :
424 : END TYPE almo_scf_env_type
425 :
426 : CONTAINS
427 :
428 : ! **************************************************************************************************
429 : !> \brief Prints out the options of an optimizer
430 : !> \param optimizer options to print
431 : !> \param unit_nr output stream
432 : !> \par History
433 : !> 2014.10 created [Rustam Z Khaliullin]
434 : !> \author Rustam Z Khaliullin
435 : ! **************************************************************************************************
436 83 : SUBROUTINE print_optimizer_options(optimizer, unit_nr)
437 :
438 : TYPE(optimizer_options_type), INTENT(IN) :: optimizer
439 : INTEGER, INTENT(IN) :: unit_nr
440 :
441 : CHARACTER(33) :: conj_string, prec_string, type_string
442 :
443 83 : IF (unit_nr .GT. 0) THEN
444 :
445 121 : SELECT CASE (optimizer%optimizer_type)
446 : CASE (optimizer_diis)
447 38 : type_string = "DIIS"
448 : CASE (optimizer_pcg)
449 36 : type_string = "PCG"
450 : CASE (optimizer_trustr)
451 83 : type_string = "TRUST REGION"
452 : END SELECT
453 :
454 83 : WRITE (unit_nr, '(T4,A,T48,A33)') "optimizer type:", TRIM(type_string)
455 83 : WRITE (unit_nr, '(T4,A,T48,I33)') "maximum iterations:", optimizer%max_iter
456 83 : WRITE (unit_nr, '(T4,A,T48,E33.3)') "target error:", optimizer%eps_error
457 :
458 83 : IF (optimizer%optimizer_type .EQ. optimizer_diis) THEN
459 :
460 38 : WRITE (unit_nr, '(T4,A,T48,I33)') "maximum DIIS history:", optimizer%ndiis
461 :
462 : END IF
463 :
464 83 : IF (optimizer%optimizer_type .EQ. optimizer_trustr .OR. &
465 : optimizer%optimizer_type .EQ. optimizer_pcg) THEN
466 :
467 45 : WRITE (unit_nr, '(T4,A,T48,I33)') "maximum outer loop iterations:", &
468 90 : optimizer%max_iter_outer_loop
469 :
470 45 : SELECT CASE (optimizer%preconditioner)
471 : CASE (xalmo_prec_zero)
472 0 : prec_string = "NONE"
473 : CASE (xalmo_prec_domain)
474 45 : prec_string = "0.5 KS + 0.5 S, DOMAINS"
475 : CASE (xalmo_prec_full)
476 45 : prec_string = "0.5 KS + 0.5 S, FULL"
477 : END SELECT
478 45 : WRITE (unit_nr, '(T4,A,T48,A33)') "preconditioner:", TRIM(prec_string)
479 :
480 45 : SELECT CASE (optimizer%conjugator)
481 : CASE (cg_zero)
482 0 : conj_string = "Steepest descent"
483 : CASE (cg_polak_ribiere)
484 3 : conj_string = "Polak-Ribiere"
485 : CASE (cg_fletcher_reeves)
486 8 : conj_string = "Fletcher-Reeves"
487 : CASE (cg_hestenes_stiefel)
488 4 : conj_string = "Hestenes-Stiefel"
489 : CASE (cg_fletcher)
490 15 : conj_string = "Fletcher"
491 : CASE (cg_liu_storey)
492 3 : conj_string = "Liu-Storey"
493 : CASE (cg_dai_yuan)
494 4 : conj_string = "Dai-Yuan"
495 : CASE (cg_hager_zhang)
496 45 : conj_string = "Hager-Zhang"
497 : END SELECT
498 45 : WRITE (unit_nr, '(T4,A,T48,A33)') "conjugator:", TRIM(conj_string)
499 :
500 : END IF
501 :
502 83 : IF (optimizer%optimizer_type .EQ. optimizer_pcg) THEN
503 :
504 36 : WRITE (unit_nr, '(T4,A,T48,E33.3)') "line search step size guess:", &
505 72 : optimizer%lin_search_step_size_guess
506 36 : WRITE (unit_nr, '(T4,A,T48,E33.3)') "line search target error:", &
507 72 : optimizer%lin_search_eps_error
508 36 : IF (optimizer%neglect_threshold .GT. 0.0_dp) THEN
509 7 : WRITE (unit_nr, '(T4,A,T48,E33.3)') "low-curvature threshold:", &
510 14 : optimizer%neglect_threshold
511 : END IF
512 :
513 : END IF
514 :
515 83 : IF (optimizer%optimizer_type .EQ. optimizer_trustr) THEN
516 :
517 10 : SELECT CASE (optimizer%trustr_algorithm)
518 : CASE (trustr_steihaug)
519 1 : conj_string = "Steihaug's CG"
520 : CASE (trustr_cauchy)
521 6 : conj_string = "Cauchy point"
522 : CASE (trustr_dogleg)
523 9 : conj_string = "Dogleg"
524 : END SELECT
525 9 : WRITE (unit_nr, '(T4,A,T48,A33)') "Subproblem algorithm:", TRIM(conj_string)
526 :
527 9 : WRITE (unit_nr, '(T4,A,T48,E33.3)') "gradient decrease accepted:", &
528 18 : optimizer%model_grad_norm_ratio
529 9 : WRITE (unit_nr, '(T4,A,T48,E33.3)') "initial trust radius:", &
530 18 : optimizer%initial_trust_radius
531 9 : WRITE (unit_nr, '(T4,A,T48,E33.3)') "max trust radius:", &
532 18 : optimizer%max_trust_radius
533 9 : WRITE (unit_nr, '(T4,A,T48,E33.3)') "rho of no update lies between .0 and .25:", &
534 18 : optimizer%rho_do_not_update
535 :
536 : END IF
537 :
538 : END IF
539 :
540 83 : END SUBROUTINE print_optimizer_options
541 :
542 : ! **************************************************************************************************
543 : !> \brief release the almo scf envirnoment
544 : !> \param almo_scf_env ...
545 : !> \par History
546 : !> 2016.11 created [Rustam Z Khaliullin]
547 : !> \author Rustam Z Khaliullin
548 : ! **************************************************************************************************
549 66 : SUBROUTINE almo_scf_env_release(almo_scf_env)
550 : TYPE(almo_scf_env_type), POINTER :: almo_scf_env
551 :
552 : CHARACTER(len=*), PARAMETER :: routineN = 'almo_scf_env_release'
553 :
554 : INTEGER :: handle, ispin, istore
555 :
556 66 : CALL timeset(routineN, handle)
557 :
558 : ! delete history
559 132 : DO ispin = 1, SIZE(almo_scf_env%almo_history%matrix_t)
560 154 : DO istore = 1, MIN(almo_scf_env%almo_history%istore, almo_scf_env%almo_history%nstore)
561 154 : CALL dbcsr_release(almo_scf_env%almo_history%matrix_p_up_down(ispin, istore))
562 : END DO
563 66 : IF (almo_scf_env%almo_history%istore .GT. 0) &
564 130 : CALL dbcsr_release(almo_scf_env%almo_history%matrix_t(ispin))
565 : END DO
566 66 : DEALLOCATE (almo_scf_env%almo_history%matrix_p_up_down)
567 66 : DEALLOCATE (almo_scf_env%almo_history%matrix_t)
568 : ! delete xalmo history
569 132 : DO ispin = 1, SIZE(almo_scf_env%xalmo_history%matrix_t)
570 90 : DO istore = 1, MIN(almo_scf_env%xalmo_history%istore, almo_scf_env%xalmo_history%nstore)
571 90 : CALL dbcsr_release(almo_scf_env%xalmo_history%matrix_p_up_down(ispin, istore))
572 : !CALL dbcsr_release(almo_scf_env%xalmo_history%matrix_x(ispin, istore))
573 : END DO
574 66 : IF (almo_scf_env%xalmo_history%istore .GT. 0) &
575 76 : CALL dbcsr_release(almo_scf_env%xalmo_history%matrix_t(ispin))
576 : END DO
577 66 : DEALLOCATE (almo_scf_env%xalmo_history%matrix_p_up_down)
578 : !DEALLOCATE (almo_scf_env%xalmo_history%matrix_x)
579 66 : DEALLOCATE (almo_scf_env%xalmo_history%matrix_t)
580 :
581 66 : DEALLOCATE (almo_scf_env)
582 :
583 66 : CALL timestop(handle)
584 :
585 66 : END SUBROUTINE almo_scf_env_release
586 :
587 0 : END MODULE almo_scf_types
588 :
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